A1EOM
Summary
| Name: | 1-[2-[6-cyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]ethyl]guanidine |
| Formula: | C17 H23 N9 O3 S |
| Formal charge: | 0 |
| Formula weight: | 433.488 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[2-[6-cyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]ethyl]guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H23N9O3S/c1-30(28,29)25-5-2-13(3-6-25)23-17-22-10-12-8-11(9-18)15(27)26(14(12)24-17)7-4-21-16(19)20/h8,10,13H,2-7H2,1H3,(H4,19,20,21)(H,22,23,24) |
| InChIKey | InChI | 1.06 | FQPXEKNBLLGUBF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N1CCC(CC1)Nc2ncc3C=C(C#N)C(=O)N(CCNC(N)=N)c3n2 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N1CCC(CC1)Nc2ncc3C=C(C#N)C(=O)N(CCNC(N)=N)c3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NCCN1c2c(cnc(n2)NC3CCN(CC3)S(=O)(=O)C)C=C(C1=O)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)N1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C(=C3)C#N)CCNC(=N)N |
